2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane

C16H22BrNO3 — CID 144563337

IUPAC2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane
SMILESC1CC2CC2N1.CC.O=COCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3.C5H9N.C2H6/c10-8-3-1-7(2-4-8)9(12)5-13-6-11;1-2-6-5-3-4(1)5;1-2/h1-4,6H,5H2;4-6H,1-3H2;1-2H3
InChIKeyWABBIUQTYLILER-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.20
Rot. Bonds4

About 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane

2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane (PubChem CID 144563337) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane.

Molecular Properties

Compound Name2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane
PubChem CID144563337
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane
SMILESC1CC2CC2N1.CC.O=COCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H7BrO3.C5H9N.C2H6/c10-8-3-1-7(2-4-8)9(12)5-13-6-11;1-2-6-5-3-4(1)5;1-2/h1-4,6H,5H2;4-6H,1-3H2;1-2H3
InChIKeyWABBIUQTYLILER-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane?
The IUPAC name of 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane (CID 144563337) is 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane.
What is the SMILES notation for 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane?
The canonical SMILES for 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane is C1CC2CC2N1.CC.O=COCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane?
The InChIKey is WABBIUQTYLILER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3.C5H9N.C2H6/c10-8-3-1-7(2-4-8)9(12)5-13-6-11;1-2-6-5-3-4(1)5;1-2/h1-4,6H,5H2;4-6H,1-3H2;1-2H3.
What are the key properties of 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane?
2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane has a molecular weight of 356.26 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane is sourced from PubChem (CID 144563337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).